trans-(1R,2R)-2-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]-1-methylcyclobutane-1-carbonitrile

C20H32BNO2 — CID 101044812

About trans-(1R,2R)-2-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]-1-methylcyclobutane-1-carbonitrile

trans-(1R,2R)-2-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]-1-methylcyclobutane-1-carbonitrile (PubChem CID 101044812) has the molecular formula C20H32BNO2 and a molecular weight of 329.29 g/mol. Its IUPAC name is trans-(1R,2R)-2-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]-1-methylcyclobutane-1-carbonitrile.

Molecular Properties

• Compound Name: trans-(1R,2R)-2-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]-1-methylcyclobutane-1-carbonitrile
• PubChem CID: 101044812
• Molecular Formula: C20H32BNO2
• Molecular Weight: 329.29 g/mol
• Exact Mass: 329.25
• IUPAC Name: trans-(1R,2R)-2-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]-1-methylcyclobutane-1-carbonitrile
• SMILES: C[C@@]1(C#N)CC[C@H]1B1O[C@H](C2CCCCC2)[C@@H](C2CCCCC2)O1
• InChI: InChI=1S/C20H32BNO2/c1-20(14-22)13-12-17(20)21-23-18(15-8-4-2-5-9-15)19(24-21)16-10-6-3-7-11-16/h15-19H,2-13H2,1H3/t17-,18-,19-,20+/m1/s1
• InChIKey: IHQACCQZENJGQE-WTGUMLROSA-N
• XLogP: 5.11
• TPSA: 42.25 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	329.29
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]-1-methylcyclobutane-1-carbonitrile?

The IUPAC name of trans-(1R,2R)-2-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]-1-methylcyclobutane-1-carbonitrile (CID 101044812) is trans-(1R,2R)-2-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]-1-methylcyclobutane-1-carbonitrile.

What is the SMILES notation for trans-(1R,2R)-2-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]-1-methylcyclobutane-1-carbonitrile?

The canonical SMILES for trans-(1R,2R)-2-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]-1-methylcyclobutane-1-carbonitrile is C[C@@]1(C#N)CC[C@H]1B1O[C@H](C2CCCCC2)[C@@H](C2CCCCC2)O1.

What is the InChIKey of trans-(1R,2R)-2-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]-1-methylcyclobutane-1-carbonitrile?

The InChIKey is IHQACCQZENJGQE-WTGUMLROSA-N. The full InChI is InChI=1S/C20H32BNO2/c1-20(14-22)13-12-17(20)21-23-18(15-8-4-2-5-9-15)19(24-21)16-10-6-3-7-11-16/h15-19H,2-13H2,1H3/t17-,18-,19-,20+/m1/s1.

What are the key properties of trans-(1R,2R)-2-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]-1-methylcyclobutane-1-carbonitrile?

trans-(1R,2R)-2-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]-1-methylcyclobutane-1-carbonitrile has a molecular weight of 329.29 g/mol, XLogP of 5.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2R)-2-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]-1-methylcyclobutane-1-carbonitrile is sourced from PubChem (CID 101044812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).